期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4755991
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资金
- LDRD program at Los Alamos National Laboratory
- U.S. Department of Energy Office of Basic Energy Sciences
Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] yields microcanonical trajectories with the approximate forces obtained from the linear scaling method that exhibit no systematic drift over hundreds of picoseconds and which are indistinguishable from trajectories computed using exact forces. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4755991]
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